4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; prop-2-enoic acid; propane-1,3-diol

• ChemBase ID: 150032
• Molecular Formular: C21H28O6
• Molecular Mass: 376.44342
• Monoisotopic Mass: 376.18858862
• SMILES: CC(C)(c1ccc(cc1)O)c1ccc(cc1)O.C=CC(=O)O.C(CO)CO
• Canonical SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)O)C.C=CC(=O)O.OCCCO
• InChI: InChI=1S/C15H16O2.C3H4O2.C3H8O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-2-3(4)5;4-2-1-3-5/h3-10,16-17H,1-2H3;2H,1H2,(H,4,5);4-5H,1-3H2
• InChIKey: XHWAYHGUYJNYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; prop-2-enoic acid; propane-1,3-diol
• IUPAC Traditional name: acrylic acid; diano; propanediol
• Synonyms: Bisphenol A propoxylate diacrylate; 双酚 A 丙氧杂酸二丙烯酰酸

Database IDs

• CAS Number: 67952-50-5
• EC Number: 267-903-1
• MDL Number: MFCD03839164
• PubChem SID: 162244194; 24871155
• PubChem CID: 16213185

CALCULATED PROPERTIES

• Acid pKa: 9.779356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.044953
• LogD (pH = 7.4): 4.0431747
• Log P: 4.0449753
• Molar Refractivity: 79.2751 cm^3
• Polarizability: 26.588566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.084 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.521(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: technical grade
• Compostion: PO/phenol, 2
• Contains: 300 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: [H2C=CHCO2(C3H6O)nC6H4-4-]2C(CH3)2

DETAILS

Sigma Aldrich - 475645

Packaging
100 mL in glass bottle